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by huanxiong
Mon Mar 26, 2007 1:17 am
Forum: VTSTTools
Topic: Question about LANCZOS
Replies: 2
Views: 8200

Question about LANCZOS

I have use the LANCZOS methods to find the saddles for H atom moving on the SWCNT. Here is my INCAR and POSCAR, nano h 1.00000000000000 15.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.23000000...